N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-N-methylacetamide

C18H22FN3O4S — CID 162647066

IUPACN-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)C[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12
InChIInChI=1S/C18H22FN3O4S/c1-11(23)20(2)9-17-15-10-25-16-8-13(21-3-5-27-6-4-21)12(19)7-14(16)22(15)18(24)26-17/h7-8,15,17H,3-6,9-10H2,1-2H3/t15-,17-/m0/s1
InChIKeyMZWVNLPDPWVZET-RDJZCZTQSA-N
MW395.46 g/mol
LogP1.94
Rot. Bonds3

About N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-N-methylacetamide

N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-N-methylacetamide (PubChem CID 162647066) has the molecular formula C18H22FN3O4S and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-N-methylacetamide
PubChem CID162647066
Molecular FormulaC18H22FN3O4S
Molecular Weight395.46 g/mol
Exact Mass395.13
IUPAC NameN-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)C[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12
InChIInChI=1S/C18H22FN3O4S/c1-11(23)20(2)9-17-15-10-25-16-8-13(21-3-5-27-6-4-21)12(19)7-14(16)22(15)18(24)26-17/h7-8,15,17H,3-6,9-10H2,1-2H3/t15-,17-/m0/s1
InChIKeyMZWVNLPDPWVZET-RDJZCZTQSA-N
XLogP1.94
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-N-methylacetamide?
The IUPAC name of N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-N-methylacetamide (CID 162647066) is N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-N-methylacetamide is CC(=O)N(C)C[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12.
What is the InChIKey of N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-N-methylacetamide?
The InChIKey is MZWVNLPDPWVZET-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H22FN3O4S/c1-11(23)20(2)9-17-15-10-25-16-8-13(21-3-5-27-6-4-21)12(19)7-14(16)22(15)18(24)26-17/h7-8,15,17H,3-6,9-10H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-N-methylacetamide?
N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-N-methylacetamide has a molecular weight of 395.46 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 162647066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).